5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide

C16H17ClN4O3 — CID 20676385

IUPAC5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide
SMILESCOc1cc(Cl)c2cc(C(=O)N=C(N)N)n3c2c1C(=O)CCCC3
InChIInChI=1S/C16H17ClN4O3/c1-24-12-7-9(17)8-6-10(15(23)20-16(18)19)21-5-3-2-4-11(22)13(12)14(8)21/h6-7H,2-5H2,1H3,(H4,18,19,20,23)
InChIKeyGLOYLOXJOBTXEV-UHFFFAOYSA-N
MW348.79 g/mol
LogP2.08
Rot. Bonds2

About 5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide

5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide (PubChem CID 20676385) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide
PubChem CID20676385
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide
SMILESCOc1cc(Cl)c2cc(C(=O)N=C(N)N)n3c2c1C(=O)CCCC3
InChIInChI=1S/C16H17ClN4O3/c1-24-12-7-9(17)8-6-10(15(23)20-16(18)19)21-5-3-2-4-11(22)13(12)14(8)21/h6-7H,2-5H2,1H3,(H4,18,19,20,23)
InChIKeyGLOYLOXJOBTXEV-UHFFFAOYSA-N
XLogP2.08
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide?
The IUPAC name of 5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide (CID 20676385) is 5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide is COc1cc(Cl)c2cc(C(=O)N=C(N)N)n3c2c1C(=O)CCCC3.
What is the InChIKey of 5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide?
The InChIKey is GLOYLOXJOBTXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-24-12-7-9(17)8-6-10(15(23)20-16(18)19)21-5-3-2-4-11(22)13(12)14(8)21/h6-7H,2-5H2,1H3,(H4,18,19,20,23).
What are the key properties of 5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide?
5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide has a molecular weight of 348.79 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(diaminomethylidene)-7-methoxy-9-oxo-1-azatricyclo[6.5.1.04,14]tetradeca-2,4,6,8(14)-tetraene-2-carboxamide is sourced from PubChem (CID 20676385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).